species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.408 |
|
|
NaLi |
lithium sodium |
33.236 |
39.999 |
-6.763 |
NaLi |
lithium sodium |
33.236 |
39.999 |
-6.763 |
C60 |
Buckminsterfullerene |
72.282 |
79.000 |
-6.718 |
ClF3 |
Chlorine trifluoride |
2.920 |
7.483 |
-4.564 |
SiH3Cl |
chlorosilane |
4.837 |
9.113 |
-4.276 |
SiH3Cl |
chlorosilane |
4.858 |
9.113 |
-4.255 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.427 |
12.499 |
-4.072 |
ClF3 |
Chlorine trifluoride |
3.534 |
7.483 |
-3.950 |
Li |
Lithium atom |
20.390 |
24.330 |
-3.940 |
Li |
Lithium atom |
20.390 |
24.330 |
-3.940 |
TiCl4 |
Titanium tetrachloride |
11.236 |
15.001 |
-3.764 |
PBr3 |
Phosphorus tribromide |
10.788 |
14.380 |
-3.591 |
C16H10 |
Pyrene |
26.154 |
29.720 |
-3.566 |
C6H5Br |
bromobenzene |
11.208 |
14.700 |
-3.492 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.580 |
10.000 |
-3.420 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
6.638 |
10.000 |
-3.362 |
CHBr3 |
bromoform |
8.593 |
11.840 |
-3.247 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.397 |
11.301 |
-2.903 |
PCl3 |
Phosphorus trichloride |
7.797 |
10.634 |
-2.837 |
C14H10 |
Anthracene |
23.868 |
26.700 |
-2.832 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.113 |
17.886 |
-2.773 |
AsCl3 |
Arsenous trichloride |
8.719 |
11.370 |
-2.651 |
CH2Br2 |
dibromomethane |
6.093 |
8.680 |
-2.587 |
CH2Br2 |
dibromomethane |
6.120 |
8.680 |
-2.560 |
CSe2 |
Carbon diselenide |
8.721 |
11.269 |
-2.548 |
CS2 |
Carbon disulfide |
6.202 |
8.749 |
-2.547 |
CS2 |
Carbon disulfide |
6.211 |
8.749 |
-2.538 |
GeCl4 |
Germanium Tetrachloride |
10.024 |
12.490 |
-2.467 |
CCl4 |
Carbon tetrachloride |
7.542 |
10.002 |
-2.460 |
Cl2CS |
Thiophosgene |
7.127 |
9.573 |
-2.445 |
CCl3CHO |
trichloroacetaldehyde |
8.057 |
10.500 |
-2.443 |
CCl4 |
Carbon tetrachloride |
7.585 |
10.002 |
-2.417 |
SiCl4 |
Silane, tetrachloro- |
8.862 |
11.269 |
-2.407 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
7.853 |
10.260 |
-2.407 |
C5H12O |
1-Pentanol |
9.196 |
11.581 |
-2.385 |
BCl3 |
Borane, trichloro- |
6.325 |
8.700 |
-2.375 |
CH2CHCHCH2 |
1,3-Butadiene |
6.507 |
8.881 |
-2.373 |
BBr3 |
Boron tribromide |
8.999 |
11.351 |
-2.352 |
BCl3 |
Borane, trichloro- |
6.364 |
8.700 |
-2.336 |
HI |
Hydrogen iodide |
3.214 |
5.453 |
-2.239 |
HI |
Hydrogen iodide |
3.214 |
5.453 |
-2.239 |
CH2Cl2 |
Methylene chloride |
4.425 |
6.659 |
-2.235 |
CH2Cl2 |
Methylene chloride |
4.446 |
6.659 |
-2.213 |
CFCl3 |
Trichloromonofluoromethane |
6.049 |
8.249 |
-2.201 |
Br2 |
Bromine diatomic |
4.239 |
6.431 |
-2.192 |
Br2 |
Bromine diatomic |
4.239 |
6.431 |
-2.192 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.215 |
8.401 |
-2.186 |
C2H3Br |
vinyl bromide |
5.418 |
7.590 |
-2.172 |
CHCl3 |
Chloroform |
5.960 |
8.129 |
-2.169 |
HCCCl |
Chloroacetylene |
3.919 |
6.070 |
-2.150 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.461 |
15.610 |
-2.148 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
7.974 |
10.120 |
-2.145 |
CHCl3 |
Chloroform |
5.995 |
8.129 |
-2.135 |
CH3I |
methyl iodide |
5.214 |
7.325 |
-2.110 |
CH3I |
methyl iodide |
5.214 |
7.325 |
-2.110 |
C24H12 |
Coronene |
40.430 |
42.499 |
-2.069 |
CHFCl2 |
fluorodichloromethane |
4.542 |
6.611 |
-2.068 |
CH3CHBrCH3 |
i-propyl bromide |
7.566 |
9.600 |
-2.034 |
CHClCCl2 |
Trichloroethylene |
7.723 |
9.751 |
-2.027 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.008 |
8.030 |
-2.023 |
Cl2 |
Chlorine diatomic |
2.592 |
4.610 |
-2.018 |
Cl2 |
Chlorine diatomic |
2.599 |
4.610 |
-2.011 |
C10H8 |
naphthalene |
15.420 |
17.400 |
-1.980 |
CCl2O |
Phosgene |
4.834 |
6.790 |
-1.956 |
C6H5CHO |
benzaldehyde |
10.860 |
12.800 |
-1.940 |
C6H5OCH3 |
Anisole |
11.187 |
13.100 |
-1.913 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.238 |
8.150 |
-1.912 |
P |
Phosphorus atom |
1.724 |
3.630 |
-1.906 |
C6H5CHO |
benzaldehyde |
10.917 |
12.800 |
-1.884 |
CH2CHCHCH2 |
1,3-Butadiene |
7.010 |
8.881 |
-1.871 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.138 |
8.000 |
-1.862 |
C5H11Cl |
Pentane, 1-chloro- |
10.139 |
12.000 |
-1.861 |
C10H8 |
naphthalene |
15.540 |
17.400 |
-1.860 |
CF2Cl2 |
difluorodichloromethane |
4.516 |
6.370 |
-1.854 |
BrCN |
Cyanogen bromide |
3.996 |
5.824 |
-1.828 |
BrCN |
Cyanogen bromide |
3.996 |
5.824 |
-1.828 |
CF2Cl2 |
difluorodichloromethane |
4.545 |
6.370 |
-1.825 |
CH3Br |
methyl bromide |
3.806 |
5.610 |
-1.804 |
C2H3Cl |
Ethene, chloro- |
4.611 |
6.410 |
-1.799 |
C9H20 |
Nonane |
15.573 |
17.370 |
-1.797 |
C10H22 |
Decane |
17.312 |
19.100 |
-1.788 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.392 |
8.161 |
-1.768 |
N2O4 |
Dinitrogen tetroxide |
4.728 |
6.495 |
-1.767 |
CH3Br |
methyl bromide |
3.852 |
5.610 |
-1.758 |
BeH2 |
beryllium dihydride |
2.609 |
4.340 |
-1.732 |
C6H15N |
triethylamine |
11.654 |
13.380 |
-1.726 |
CF3Br |
Bromotrifluoromethane |
3.929 |
5.650 |
-1.721 |
CF3Br |
Bromotrifluoromethane |
3.929 |
5.650 |
-1.721 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.109 |
7.830 |
-1.721 |
C6H5CHCH2 |
Styrene |
12.697 |
14.409 |
-1.713 |
BeH2 |
beryllium dihydride |
2.630 |
4.340 |
-1.710 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.806 |
6.499 |
-1.693 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.052 |
13.729 |
-1.677 |
CH3SCH3 |
Dimethyl sulfide |
5.876 |
7.550 |
-1.674 |
CH3CH2Cl |
Ethyl chloride |
4.919 |
6.590 |
-1.671 |
HBr |
hydrogen bromide |
1.945 |
3.616 |
-1.670 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.838 |
6.499 |
-1.661 |
C2H4S |
Thiirane |
5.255 |
6.910 |
-1.655 |
CH3SCH3 |
Dimethyl sulfide |
5.899 |
7.550 |
-1.651 |
HBr |
hydrogen bromide |
1.975 |
3.616 |
-1.640 |
C2H6O2S |
Dimethyl sulfone |
6.761 |
8.401 |
-1.639 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.376 |
8.000 |
-1.625 |
C6H5OH |
phenol |
9.288 |
10.909 |
-1.621 |
C2H4S |
Thiirane |
5.304 |
6.910 |
-1.606 |
As4 |
Arsenic tetramer |
15.693 |
17.293 |
-1.601 |
C6H5F |
Fluorobenzene |
8.610 |
10.200 |
-1.590 |
CH3CH2CH2Br |
n-propyl bromide |
7.483 |
9.070 |
-1.587 |
C2H5Br |
Ethyl bromide |
5.702 |
7.280 |
-1.578 |
H2Se |
Hydrogen selenide |
3.196 |
4.770 |
-1.574 |
C5H5N |
Pyridine |
7.923 |
9.493 |
-1.570 |
C6H5Cl |
chlorobenzene |
10.307 |
11.861 |
-1.554 |
C2H6O2S |
Dimethyl sulfone |
6.847 |
8.401 |
-1.553 |
CH2ClCH2OH |
2-Chloroethanol |
5.329 |
6.880 |
-1.551 |
PF3 |
Phosphorus trifluoride |
2.866 |
4.414 |
-1.549 |
H2Se |
Hydrogen selenide |
3.225 |
4.770 |
-1.546 |
C6H4O2 |
parabenzoquinone |
9.691 |
11.229 |
-1.539 |
CF3Cl |
Methane, chlorotrifluoro- |
3.119 |
4.650 |
-1.531 |
C3F8 |
perfluoropropane |
5.000 |
6.525 |
-1.525 |
CF3Cl |
Methane, chlorotrifluoro- |
3.140 |
4.650 |
-1.510 |
CH3CH2SH |
ethanethiol |
5.885 |
7.380 |
-1.495 |
OCS |
Carbonyl sulfide |
3.599 |
5.090 |
-1.491 |
C5H12 |
Propane, 2,2-dimethyl- |
8.749 |
10.240 |
-1.490 |
C6H5NH2 |
aniline |
10.093 |
11.581 |
-1.488 |
OCS |
Carbonyl sulfide |
3.609 |
5.090 |
-1.481 |
Cl |
Chlorine atom |
0.723 |
2.180 |
-1.457 |
Cl |
Chlorine atom |
0.724 |
2.180 |
-1.456 |
Cl |
Chlorine atom |
0.724 |
2.180 |
-1.456 |
C6H12 |
hex-1-ene |
10.204 |
11.650 |
-1.446 |
CH3CH2CH2CN |
Butanenitrile |
6.955 |
8.400 |
-1.445 |
C4H5N |
Pyrrole |
6.499 |
7.940 |
-1.441 |
CH3CH2SH |
ethanethiol |
5.956 |
7.380 |
-1.424 |
H2S |
Hydrogen sulfide |
2.220 |
3.631 |
-1.410 |
C6H12 |
Cyclohexane |
9.590 |
11.000 |
-1.410 |
C4H4O |
Furan |
5.823 |
7.230 |
-1.407 |
C2H8N2 |
Ethylenediamine |
5.794 |
7.200 |
-1.407 |
CH3CH2SH |
ethanethiol |
5.973 |
7.380 |
-1.406 |
H2S |
Hydrogen sulfide |
2.226 |
3.631 |
-1.405 |
C3H4N2 |
1H-Pyrazole |
5.834 |
7.230 |
-1.396 |
CH2FCl |
fluorochloromethane |
3.122 |
4.509 |
-1.388 |
C6H6 |
Benzene |
8.575 |
9.959 |
-1.385 |
C4H4O |
Furan |
5.847 |
7.230 |
-1.383 |
CH3CH2SH |
ethanethiol |
5.997 |
7.380 |
-1.382 |
CHCCH2CH3 |
1-Butyne |
6.030 |
7.410 |
-1.380 |
CH3Cl |
Methyl chloride |
3.039 |
4.416 |
-1.377 |
C6H5NO2 |
Nitrobenzene |
10.883 |
12.259 |
-1.376 |
C5H10O |
3-Pentanone |
8.556 |
9.930 |
-1.374 |
CH3Cl |
Methyl chloride |
3.050 |
4.416 |
-1.366 |
C6H10O |
cyclohexanone |
9.703 |
11.061 |
-1.358 |
C4H5N |
Pyrrole |
6.584 |
7.940 |
-1.356 |
C6H10 |
1-Hexyne |
9.545 |
10.900 |
-1.356 |
C6H6 |
Benzene |
8.606 |
9.959 |
-1.353 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
8.534 |
9.879 |
-1.346 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.624 |
7.969 |
-1.345 |
Si2H6 |
disilane |
8.076 |
9.410 |
-1.334 |
C6H5CH3 |
toluene |
10.531 |
11.861 |
-1.330 |
C8H18 |
Octane |
13.917 |
15.239 |
-1.322 |
CH3Cl |
Methyl chloride |
3.098 |
4.416 |
-1.318 |
C4H10O |
Methyl propyl ether |
7.543 |
8.860 |
-1.317 |
CH2CHCHO |
Acrolein |
5.065 |
6.379 |
-1.314 |
NH2CH2CH2CH3 |
1-Propanamine |
6.388 |
7.700 |
-1.312 |
C5H12O |
Propane, 1-ethoxy- |
9.369 |
10.680 |
-1.311 |
C3H7OC3H7 |
di-n-propyl ether |
10.909 |
12.219 |
-1.310 |
H2S |
Hydrogen sulfide |
2.323 |
3.631 |
-1.308 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.468 |
7.769 |
-1.301 |
C5H8O |
Cyclopentanone |
7.949 |
9.250 |
-1.300 |
C5H10 |
2-Pentene, (E)- |
8.545 |
9.839 |
-1.294 |
C6H12 |
Cyclohexane |
9.716 |
11.000 |
-1.284 |
C4H6O2 |
2,3-Butanedione |
6.917 |
8.201 |
-1.283 |
C3H4N2 |
1H-Imidazole |
5.811 |
7.090 |
-1.279 |
CHF2Cl |
difluorochloromethane |
3.161 |
4.440 |
-1.278 |
CH3CH2COOH |
Propanoic Acid |
5.685 |
6.960 |
-1.275 |
CH2CHCH2CH2CH3 |
1-pentene |
8.384 |
9.650 |
-1.266 |
CH3CCH |
propyne |
4.285 |
5.550 |
-1.265 |
C5H10O |
2-Pentanone |
8.674 |
9.930 |
-1.256 |
C3H7NO |
dimethylformamide |
6.557 |
7.809 |
-1.253 |
C3H7NO |
dimethylformamide |
6.557 |
7.809 |
-1.253 |
C3H4N2 |
1H-Imidazole |
5.837 |
7.090 |
-1.253 |
HCl |
Hydrogen chloride |
1.269 |
2.515 |
-1.246 |
C3H8O3 |
1,2,3-Propanetriol |
6.615 |
7.860 |
-1.245 |
HCl |
Hydrogen chloride |
1.272 |
2.515 |
-1.243 |
C4H4S |
Thiophene |
7.768 |
9.010 |
-1.241 |
C2F6 |
hexafluoroethane |
3.440 |
4.668 |
-1.228 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
6.778 |
8.000 |
-1.222 |
CF3CHF2 |
pentafluoroethane |
3.402 |
4.623 |
-1.221 |
O3 |
Ozone |
1.863 |
3.079 |
-1.217 |
O3 |
Ozone |
1.864 |
3.079 |
-1.215 |
CHOCHCHCH3 |
2-Butenal |
7.286 |
8.500 |
-1.214 |
SF6 |
Sulfur Hexafluoride |
3.280 |
4.490 |
-1.210 |
SF6 |
Sulfur Hexafluoride |
3.280 |
4.490 |
-1.210 |
C3H7OC3H7 |
di-n-propyl ether |
11.015 |
12.219 |
-1.204 |
CH3CCH |
propyne |
4.349 |
5.550 |
-1.201 |
CH3CCCH3 |
2-Butyne |
6.284 |
7.480 |
-1.196 |
C3H7ONO |
Propyl nitrite |
7.306 |
8.500 |
-1.193 |
C5H11N |
Piperidine |
9.128 |
10.320 |
-1.192 |
HCl |
Hydrogen chloride |
1.324 |
2.515 |
-1.191 |
C7H16 |
heptane |
12.181 |
13.371 |
-1.190 |
P4 |
Phosphorus tetramer |
12.404 |
13.589 |
-1.185 |
SeF6 |
Selenium hexafluoride |
4.136 |
5.320 |
-1.183 |
CH2CO |
Ketene |
3.223 |
4.400 |
-1.176 |
C3H8O2 |
Methane, dimethoxy- |
6.524 |
7.700 |
-1.176 |
C6H14 |
Hexane |
10.458 |
11.630 |
-1.172 |
C2H6O2 |
1,2-Ethanediol |
4.544 |
5.710 |
-1.166 |
CH2CO |
Ketene |
3.234 |
4.400 |
-1.165 |
CHOCH2CH2CH3 |
Butanal |
7.019 |
8.180 |
-1.161 |
AsH3 |
Arsine |
4.307 |
5.468 |
-1.161 |
C4H8O2 |
Ethyl acetate |
7.465 |
8.620 |
-1.155 |
CH2CHCHO |
Acrolein |
5.225 |
6.379 |
-1.154 |
NH2CH2CH2CH3 |
1-Propanamine |
6.548 |
7.700 |
-1.152 |
AsH3 |
Arsine |
4.320 |
5.468 |
-1.148 |
CH3SH |
Methanethiol |
4.046 |
5.186 |
-1.141 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.409 |
4.549 |
-1.141 |
Ar |
Argon atom |
0.524 |
1.664 |
-1.140 |
C5H12 |
Pentane |
8.743 |
9.879 |
-1.136 |
CH2CHCHO |
Acrolein |
5.249 |
6.379 |
-1.130 |
CH3SH |
Methanethiol |
4.059 |
5.186 |
-1.127 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.922 |
8.049 |
-1.127 |
Si2H6 |
disilane |
8.285 |
9.410 |
-1.124 |
CH3COCH2CH3 |
2-Butanone |
7.072 |
8.190 |
-1.118 |
C4H10O |
1-Butanol |
7.452 |
8.570 |
-1.118 |
C3H7ONO |
Propyl nitrite |
7.390 |
8.500 |
-1.110 |
C4H10O |
Ethoxy ethane |
7.622 |
8.730 |
-1.108 |
CH3CH2NH2 |
Ethylamine |
4.767 |
5.870 |
-1.103 |
N2H4 |
Hydrazine |
2.358 |
3.460 |
-1.102 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
6.779 |
7.880 |
-1.102 |
C4H2 |
Diacetylene |
5.716 |
6.811 |
-1.095 |
HCOOC2H5 |
Ethyl formate |
5.789 |
6.880 |
-1.091 |
C2H2 |
Acetylene |
2.404 |
3.487 |
-1.083 |
C2H2 |
Acetylene |
2.409 |
3.487 |
-1.078 |
CH2CHCH2CH3 |
1-Butene |
6.753 |
7.830 |
-1.077 |
C4H10O |
2-Butanol, (.+/-.)- |
7.498 |
8.570 |
-1.071 |
C10H16 |
adamantane |
14.863 |
15.930 |
-1.066 |
SO2 |
Sulfur dioxide |
2.817 |
3.882 |
-1.065 |
CH3CH2CH2CH3 |
Butane |
6.958 |
8.020 |
-1.062 |
CH3COOCH3 |
methyl acetate |
5.749 |
6.811 |
-1.061 |
C4H10O |
Ethoxy ethane |
7.669 |
8.730 |
-1.061 |
CH3COOH |
Acetic acid |
4.092 |
5.149 |
-1.058 |
SO2 |
Sulfur dioxide |
2.830 |
3.882 |
-1.053 |
CH3SH |
Methanethiol |
4.135 |
5.186 |
-1.052 |
C4H2 |
Diacetylene |
5.759 |
6.811 |
-1.052 |
C4H8O2 |
1,4-Dioxane |
7.380 |
8.430 |
-1.051 |
CH2CHCH2CH3 |
1-Butene |
6.781 |
7.830 |
-1.049 |
CH3NO2 |
Methane, nitro- |
3.755 |
4.800 |
-1.045 |
CH3CH2CHO |
Propanal |
5.306 |
6.350 |
-1.043 |
C2N2 |
Cyanogen |
3.973 |
5.015 |
-1.041 |
C2N2 |
Cyanogen |
3.973 |
5.015 |
-1.041 |
CH3OCH3 |
Dimethyl ether |
4.118 |
5.160 |
-1.041 |
CH3NO2 |
Methane, nitro- |
3.774 |
4.800 |
-1.026 |
C3H6O3 |
1,3,5-Trioxane |
5.994 |
7.020 |
-1.025 |
SiH4 |
Silane |
3.753 |
4.777 |
-1.024 |
SO3 |
Sulfur trioxide |
3.278 |
4.297 |
-1.019 |
CH3OCH3 |
Dimethyl ether |
4.145 |
5.160 |
-1.015 |
CH3CH2CHO |
Propanal |
5.336 |
6.350 |
-1.013 |
CHONH2 |
formamide |
3.069 |
4.080 |
-1.011 |
CHONH2 |
formamide |
3.069 |
4.080 |
-1.010 |
NF3 |
Nitrogen trifluoride |
1.801 |
2.810 |
-1.009 |
F2SO |
Thionyl Fluoride |
2.921 |
3.927 |
-1.006 |
SiH4 |
Silane |
3.772 |
4.777 |
-1.006 |
CH3CH2CH2CH3 |
Butane |
7.015 |
8.020 |
-1.005 |
GeF4 |
Germanium tetrafluoride |
3.045 |
4.050 |
-1.005 |
N2H4 |
Hydrazine |
2.457 |
3.460 |
-1.004 |
C2H5CN |
ethyl cyanide |
5.238 |
6.240 |
-1.002 |
CH3CH2OH |
Ethanol |
4.114 |
5.112 |
-0.999 |
C5H11N |
Piperidine |
9.323 |
10.320 |
-0.997 |
SO3 |
Sulfur trioxide |
3.303 |
4.297 |
-0.995 |
NF3 |
Nitrogen trifluoride |
1.819 |
2.810 |
-0.991 |
C6H5CN |
phenyl cyanide |
10.992 |
11.981 |
-0.989 |
CHONH2 |
formamide |
3.092 |
4.080 |
-0.988 |
CH3CONH2 |
Acetamide |
4.683 |
5.670 |
-0.986 |
CH2CHCH3 |
Propene |
5.007 |
5.990 |
-0.983 |
C2H4 |
Ethylene |
3.206 |
4.188 |
-0.982 |
C4H5N |
(E)-2-Butenenitrile |
7.219 |
8.201 |
-0.981 |
CH3OCHO |
methyl formate |
4.072 |
5.050 |
-0.978 |
CH3CH2OH |
Ethanol |
4.137 |
5.112 |
-0.975 |
NO2 |
Nitrogen dioxide |
1.936 |
2.910 |
-0.975 |
C2H4 |
Ethylene |
3.214 |
4.188 |
-0.974 |
CH3CH2CH2CH3 |
Butane |
7.048 |
8.020 |
-0.972 |
NO2 |
Nitrogen dioxide |
1.940 |
2.910 |
-0.971 |
NO2 |
Nitrogen dioxide |
1.940 |
2.910 |
-0.971 |
GeF4 |
Germanium tetrafluoride |
3.080 |
4.050 |
-0.970 |
C3F6 |
hexafluoropropene |
4.869 |
5.838 |
-0.970 |
SiF4 |
Silicon tetrafluoride |
2.353 |
3.319 |
-0.966 |
CH2CHCH3 |
Propene |
5.025 |
5.990 |
-0.964 |
C2H5SC2H5 |
Diethyl sulfide |
9.585 |
10.549 |
-0.964 |
CH3CHCHCH3 |
2-Butene, (E)- |
6.917 |
7.880 |
-0.963 |
C3H5Cl |
1-Propene, 3-chloro- |
6.448 |
7.400 |
-0.952 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
8.640 |
9.591 |
-0.951 |
CH3CH(CH3)CH3 |
Isobutane |
7.061 |
8.009 |
-0.949 |
C3H6 |
Cyclopropane |
4.698 |
5.640 |
-0.942 |
C3H6O3 |
1,3,5-Trioxane |
6.080 |
7.020 |
-0.940 |
CH3COCH3 |
Acetone |
5.333 |
6.270 |
-0.937 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.467 |
4.400 |
-0.933 |
C2H4O |
Ethylene oxide |
3.501 |
4.431 |
-0.930 |
PF5 |
Phosphorus pentafluoride |
2.726 |
3.650 |
-0.924 |
CF4 |
Carbon tetrafluoride |
1.900 |
2.824 |
-0.924 |
C3H6 |
Cyclopropane |
4.716 |
5.640 |
-0.924 |
C2H4O |
Ethylene oxide |
3.518 |
4.431 |
-0.913 |
C3H7OH |
1-Propanol |
5.760 |
6.670 |
-0.910 |
CHF3 |
Methane, trifluoro- |
1.891 |
2.801 |
-0.910 |
C2H4 |
Ethylene |
3.278 |
4.188 |
-0.910 |
CH3COCH3 |
Acetone |
5.363 |
6.270 |
-0.906 |
PF5 |
Phosphorus pentafluoride |
2.753 |
3.650 |
-0.897 |
CHF3 |
Methane, trifluoro- |
1.905 |
2.801 |
-0.895 |
N2O |
Nitrous oxide |
2.110 |
2.998 |
-0.887 |
N2O |
Nitrous oxide |
2.117 |
2.998 |
-0.881 |
N2O |
Nitrous oxide |
2.117 |
2.998 |
-0.881 |
CH2F2 |
Methane, difluoro- |
1.886 |
2.761 |
-0.875 |
SiH4 |
Silane |
3.903 |
4.777 |
-0.874 |
C3H7OH |
1-Propanol |
5.802 |
6.670 |
-0.868 |
CH2F2 |
Methane, difluoro- |
1.899 |
2.761 |
-0.862 |
HCOOH |
Formic acid |
2.462 |
3.319 |
-0.857 |
PH3 |
Phosphine |
3.391 |
4.237 |
-0.846 |
HCOOH |
Formic acid |
2.480 |
3.319 |
-0.839 |
PH3 |
Phosphine |
3.400 |
4.237 |
-0.837 |
CH2CCH2 |
allene |
4.858 |
5.690 |
-0.832 |
CH3CH(CH3)CH3 |
Isobutane |
7.187 |
8.009 |
-0.822 |
CH2CCH2 |
allene |
4.872 |
5.690 |
-0.818 |
HCOOH |
Formic acid |
2.502 |
3.319 |
-0.818 |
CH3OH |
Methyl alcohol |
2.399 |
3.210 |
-0.811 |
CH3OH |
Methyl alcohol |
2.399 |
3.210 |
-0.811 |
CH3CHOHCH3 |
Isopropyl alcohol |
5.860 |
6.670 |
-0.809 |
B |
Boron atom |
2.229 |
3.030 |
-0.801 |
B |
Boron atom |
2.229 |
3.030 |
-0.801 |
CH3OH |
Methyl alcohol |
2.412 |
3.210 |
-0.798 |
HCOOH |
Formic acid |
2.523 |
3.319 |
-0.797 |
NH3 |
Ammonia |
1.314 |
2.103 |
-0.788 |
CH3NH2 |
methyl amine |
2.968 |
3.754 |
-0.786 |
NH3 |
Ammonia |
1.321 |
2.103 |
-0.782 |
H2CO |
Formaldehyde |
1.988 |
2.770 |
-0.782 |
C6F6 |
hexafluorobenzene |
8.805 |
9.580 |
-0.775 |
H2CO |
Formaldehyde |
1.999 |
2.770 |
-0.771 |
CH3NH2 |
methyl amine |
2.984 |
3.754 |
-0.770 |
H2CO |
Formaldehyde |
2.035 |
2.770 |
-0.735 |
HCN |
Hydrogen cyanide |
1.861 |
2.593 |
-0.733 |
HCN |
Hydrogen cyanide |
1.866 |
2.593 |
-0.727 |
H2O |
Water |
0.781 |
1.501 |
-0.720 |
PH3 |
Phosphine |
3.518 |
4.237 |
-0.718 |
BF3 |
Borane, trifluoro- |
1.704 |
2.420 |
-0.716 |
H2O |
Water |
0.786 |
1.501 |
-0.715 |
CH3CN |
Acetonitrile |
3.565 |
4.280 |
-0.714 |
HCN |
Hydrogen cyanide |
1.880 |
2.593 |
-0.713 |
CH3NHCH3 |
Dimethylamine |
4.737 |
5.447 |
-0.711 |
C |
Carbon atom |
1.060 |
1.760 |
-0.700 |
C |
Carbon atom |
1.060 |
1.760 |
-0.700 |
CH3CN |
Acetonitrile |
3.580 |
4.280 |
-0.699 |
NH3 |
Ammonia |
1.404 |
2.103 |
-0.699 |
CH3NH2 |
methyl amine |
3.074 |
3.754 |
-0.680 |
O2 |
Oxygen diatomic |
0.887 |
1.562 |
-0.675 |
CO2 |
Carbon dioxide |
1.846 |
2.507 |
-0.662 |
CO2 |
Carbon dioxide |
1.854 |
2.507 |
-0.653 |
CO2 |
Carbon dioxide |
1.854 |
2.507 |
-0.653 |
C2H6 |
Ethane |
3.574 |
4.226 |
-0.652 |
CH3F |
Methyl fluoride |
1.906 |
2.540 |
-0.633 |
CH3F |
Methyl fluoride |
1.907 |
2.540 |
-0.633 |
CH3F |
Methyl fluoride |
1.916 |
2.540 |
-0.624 |
N |
Nitrogen atom |
0.483 |
1.100 |
-0.617 |
NO |
Nitric oxide |
1.100 |
1.698 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
O2 |
Oxygen diatomic |
0.964 |
1.562 |
-0.598 |
NO |
Nitric oxide |
1.102 |
1.698 |
-0.596 |
NO |
Nitric oxide |
1.102 |
1.698 |
-0.596 |
C3H8 |
Propane |
5.334 |
5.921 |
-0.587 |
C2H6 |
Ethane |
3.644 |
4.226 |
-0.582 |
H |
Hydrogen atom |
0.088 |
0.667 |
-0.579 |
C2H6 |
Ethane |
3.659 |
4.226 |
-0.567 |
C3H8 |
Propane |
5.359 |
5.921 |
-0.563 |
C2H5F |
fluoroethane |
3.604 |
4.164 |
-0.560 |
N(CH3)3 |
Trimethylamine |
6.518 |
7.076 |
-0.558 |
CH3CHO |
Acetaldehyde |
3.724 |
4.278 |
-0.554 |
C3H2N2 |
Malononitrile |
5.237 |
5.790 |
-0.553 |
FCN |
Cyanogen fluoride |
2.003 |
2.550 |
-0.547 |
B2H6 |
Diborane |
4.574 |
5.115 |
-0.541 |
CH3CHO |
Acetaldehyde |
3.746 |
4.278 |
-0.532 |
N |
Nitrogen atom |
0.577 |
1.100 |
-0.523 |
B2H6 |
Diborane |
4.595 |
5.115 |
-0.521 |
O |
Oxygen atom |
0.285 |
0.802 |
-0.517 |
O |
Oxygen atom |
0.285 |
0.802 |
-0.517 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.507 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.507 |
C2H6 |
Ethane |
3.727 |
4.226 |
-0.499 |
CH4 |
Methane |
1.957 |
2.448 |
-0.491 |
CH4 |
Methane |
1.958 |
2.448 |
-0.490 |
B2H6 |
Diborane |
4.629 |
5.115 |
-0.486 |
CH4 |
Methane |
1.965 |
2.448 |
-0.483 |
C3H8 |
Propane |
5.439 |
5.921 |
-0.482 |
CO |
Carbon monoxide |
1.498 |
1.953 |
-0.455 |
CO |
Carbon monoxide |
1.498 |
1.953 |
-0.455 |
HF |
Hydrogen fluoride |
0.362 |
0.800 |
-0.438 |
N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
N2 |
Nitrogen diatomic |
1.276 |
1.710 |
-0.434 |
N2 |
Nitrogen diatomic |
1.276 |
1.710 |
-0.434 |
F |
Fluorine atom |
0.151 |
0.557 |
-0.406 |
F |
Fluorine atom |
0.151 |
0.557 |
-0.406 |
HF |
Hydrogen fluoride |
0.405 |
0.800 |
-0.395 |
HD |
Deuterium hydride |
0.447 |
0.791 |
-0.343 |
H2 |
Hydrogen diatomic |
0.447 |
0.787 |
-0.340 |
D2 |
Deuterium diatomic |
0.447 |
0.783 |
-0.336 |
GeH4 |
Germane |
4.458 |
4.770 |
-0.312 |
GeH4 |
Germane |
4.459 |
4.770 |
-0.311 |
CO |
Carbon monoxide |
1.663 |
1.953 |
-0.290 |
C5H8 |
Spiropentane |
7.778 |
8.049 |
-0.272 |
N2 |
Nitrogen diatomic |
1.513 |
1.710 |
-0.197 |
C5H12 |
Butane, 2-methyl- |
8.700 |
8.770 |
-0.069 |
B3N3H6 |
borazine |
8.140 |
8.000 |
0.139 |
Be |
Beryllium atom |
5.997 |
5.600 |
0.397 |
Be |
Beryllium atom |
5.997 |
5.600 |
0.397 |
C10H8 |
Azulene |
16.834 |
15.520 |
1.314 |
CaO |
Calcium monoxide |
6.563 |
2.841 |
3.722 |
CaO |
Calcium monoxide |
6.563 |
2.841 |
3.722 |
MgO |
magnesium oxide |
7.232 |
1.750 |
5.482 |